| GMX-DOS(1) | GROMACS | GMX-DOS(1) |
gmx-dos - Analyze density of states and properties based on that
gmx dos [-f [<.trr/.cpt/...>]] [-s [<.tpr>]] [-n [<.ndx>]]
[-vacf [<.xvg>]] [-mvacf [<.xvg>]] [-dos [<.xvg>]]
[-g [<.log>]] [-b <time>] [-e <time>] [-dt <time>] [-[no]w]
[-xvg <enum>] [-[no]v] [-[no]recip] [-[no]abs] [-[no]normdos]
[-T <real>] [-toler <real>] [-acflen <int>] [-[no]normalize]
[-P <enum>] [-fitfn <enum>] [-beginfit <real>]
[-endfit <real>]
gmx dos computes the Density of States from a simulations. In order for this to be meaningful the velocities must be saved in the trajecotry with sufficiently high frequency such as to cover all vibrations. For flexible systems that would be around a few fs between saving. Properties based on the DoS are printed on the standard output. Note that the density of states is calculated from the mass-weighted autocorrelation, and by default only from the square of the real component rather than absolute value. This means the shape can differ substantially from the plain vibrational power spectrum you can calculate with gmx velacc.
Options to specify input files:
Options to specify output files:
Other options:
gmx(1)
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2023, GROMACS development team
| October 19, 2023 | 2023.3 |